4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one

C20H16ClN3O4 — CID 138115373

IUPAC4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one
SMILESCOc1ccc2c(c1)c(Cc1no[nH]c1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O4/c1-11-15(10-17-19(25)23-28-22-17)16-9-14(27-2)7-8-18(16)24(11)20(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyVJZLOJXUWVYZRW-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.57
Rot. Bonds4

About 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one

4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one (PubChem CID 138115373) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one.

Molecular Properties

Compound Name4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one
PubChem CID138115373
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one
SMILESCOc1ccc2c(c1)c(Cc1no[nH]c1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O4/c1-11-15(10-17-19(25)23-28-22-17)16-9-14(27-2)7-8-18(16)24(11)20(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyVJZLOJXUWVYZRW-UHFFFAOYSA-N
XLogP3.57
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one?
The IUPAC name of 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one (CID 138115373) is 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one.
What is the SMILES notation for 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one?
The canonical SMILES for 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one is COc1ccc2c(c1)c(Cc1no[nH]c1=O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one?
The InChIKey is VJZLOJXUWVYZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-11-15(10-17-19(25)23-28-22-17)16-9-14(27-2)7-8-18(16)24(11)20(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,23,25).
What are the key properties of 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one?
4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one has a molecular weight of 397.82 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,2,5-oxadiazol-3-one is sourced from PubChem (CID 138115373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).